2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide

C21H20F4N4O — CID 118560532

IUPAC2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H20F4N4O/c1-28(2)16-6-3-14(4-7-16)12-20(30)26-19-9-10-29(27-19)13-15-5-8-18(22)17(11-15)21(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,27,30)
InChIKeyKTBVRURNGWUWHK-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.34
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide

2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide (PubChem CID 118560532) has the molecular formula C21H20F4N4O and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
PubChem CID118560532
Molecular FormulaC21H20F4N4O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H20F4N4O/c1-28(2)16-6-3-14(4-7-16)12-20(30)26-19-9-10-29(27-19)13-15-5-8-18(22)17(11-15)21(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,27,30)
InChIKeyKTBVRURNGWUWHK-UHFFFAOYSA-N
XLogP4.34
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

CID 118560409
CID 118560409
CID 118560709
CID 118560709
CID 126740623
CID 126740623
CID 1510958
CID 1510958
CID 46945384
CID 46945384
CID 69692723
CID 69692723
CID 110472142
CID 110472142
CID 118560158
CID 118560158
CID 118560191
CID 118560191
CID 118560322
CID 118560322
CID 118560356
CID 118560356
CID 118560393
CID 118560393

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide (CID 118560532) is 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide is CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide?
The InChIKey is KTBVRURNGWUWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O/c1-28(2)16-6-3-14(4-7-16)12-20(30)26-19-9-10-29(27-19)13-15-5-8-18(22)17(11-15)21(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,27,30).
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide?
2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide has a molecular weight of 420.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 118560532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).